(1R,5R)-3-methanesulfonyl-6-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 422568
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)n2c(nc1C)scc2
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O3S2/c1-10-13(18-5-6-23-15(18)16-10)14(20)19-8-11-3-4-12(19)9-17(7-11)24(2,21)22/h5-6,11-12H,3-4,7-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: CGXQLABBSRQLBL-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7190662
• LogD (pH = 7.4): -0.718257
• Log P: -0.71824664
• 摩尔折射率: 102.5969 cm^3
• 极化性: 35.30996 Å^3
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.47
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 1